CID 56938434

1-(9z-tetradecenoyl)-2-hexadecanoyl-3-heneicosanoyl-sn-glycerol

Structural Information

Molecular Formula
C54H102O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C54H102O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h15,18,51H,4-14,16-17,19-50H2,1-3H3/b18-15-/t51-/m1/s1
InChIKey
XIRVPEQVOKTJKV-WAEMFQRBSA-N
Compound name
[(2S)-2-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

846.76764 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.77492 314.0
[M+Na]+ 869.75686 317.7
[M-H]- 845.76036 297.3
[M+NH4]+ 864.80146 321.1
[M+K]+ 885.73080 326.1
[M+H-H2O]+ 829.76490 314.4
[M+HCOO]- 891.76584 310.1
[M+CH3COO]- 905.78149 310.5
[M+Na-2H]- 867.74231 292.4
[M]+ 846.76709 315.6
[M]- 846.76819 315.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.